[2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate

C26H18F7N5O3 — CID 118393491

About [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate

[2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 118393491) has the molecular formula C26H18F7N5O3 and a molecular weight of 581.45 g/mol. Its IUPAC name is [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate
• PubChem CID: 118393491
• Molecular Formula: C26H18F7N5O3
• Molecular Weight: 581.45 g/mol
• Exact Mass: 581.13
• IUPAC Name: [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate
• SMILES: Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2COC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C26H18F7N5O3/c1-13-34-11-21(22(35-13)15-6-4-3-5-14(15)12-41-24(40)26(31,32)33)36-23(39)17-9-16(20-7-8-38(2)37-20)18(10-19(17)27)25(28,29)30/h3-11H,12H2,1-2H3,(H,36,39)
• InChIKey: CGSJHJDZRXNPJK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.45
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?

The IUPAC name of [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate (CID 118393491) is [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate is Cc1ncc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2COC(=O)C(F)(F)F)n1.

What is the InChIKey of [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?

The InChIKey is CGSJHJDZRXNPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F7N5O3/c1-13-34-11-21(22(35-13)15-6-4-3-5-14(15)12-41-24(40)26(31,32)33)36-23(39)17-9-16(20-7-8-38(2)37-20)18(10-19(17)27)25(28,29)30/h3-11H,12H2,1-2H3,(H,36,39).

What are the key properties of [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate?

[2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 581.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-methylpyrimidin-4-yl]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 118393491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).